Abraham, M. H.; Ibrahim, A.; Zhao, Y.; Acree, W. E. A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data. J. Pharm. Sci. 2006, 95, 10, 2091–2100.
Compound
| ID: | 273 | |
|---|---|---|
| Name: | SKB42 | |
| Description: | Systematic name: Benzooxazol-2-yl-[3-(3-piperidin-1-ylmethyl-phenoxy)-propyl]-amine | |
| Labels: | Blood, in_vivo | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24) |
Properties
logBB: Blood-brain distribution
| Value | Source or prediction |
|---|---|
| 0.22 |
experimental value |
| 0.143 |
Eq2: Model for drug-like chemicals, in vivo (Training set) |
| 0.1105 |
Eq5: Model for all chemicals, in vivo and in vitro (Training set) |